Ligand |
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| Ligand Name: MTSET | ||
| Canonical SMILES: C[N+](C)(C)CCSS(=O)(=O)C | ||
| Standard InChI: InChI=1S/C6H16NO2S2/c1-7(2,3)5-6-10-11(4,8)9/h5-6H2,1-4H3/q+1 | ||
| HET Code: ETM | PubChem: 107934 | |
| DrugBank: - | ChEMBL: CHEMBL224476 | |
| Molecular Formula: C6H16NO2S2+ | Mol. Weight: 198.06169 | logP: 0.3854 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 34.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 223 | A | 11.09 | 99.99 | Thiosulfonate |  |
Binding Affinity |
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